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51L_2_1755

Structure Data

Name

51L_2_1755

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

2.619

UC volume (Å³)

4582.538

avg. TD₁₀

Lattice Parameters

24.701

69.211

2.680

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4_{2}.4_{2}.4_{2}.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_51L_2_1755_1D_bgbmin.cif
# energy = 0.707159
#FD = 2.62 T-atoms/1000 Angstroms^3

_cell_length_a           24.7010
_cell_length_b           69.2111
_cell_length_c           2.6805
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05783 0.38487 0.00000
O O_11_1 0.09190 0.37916 0.50777
O O_11_2 0.00000 0.37377 1.00000
O O_12_1 0.05009 0.40644 0.73275
Si Si2 0.00000 0.41924 0.50000
O O_22_1 0.00000 0.43281 1.00000

_iza_sc_Energy_eV_TO2 = 0.707159

_iza_sc_FrameworkDensity = 2.618670

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.057832 0.384874 0.000000
EDGE 1 0.057832 0.384874 1.000000
EDGE 1 -0.057832 0.384874 -0.000000
EDGE 1 0.000000 0.419236 -0.500000
EDGE 1 0.057832 0.384874 -1.000000
ATOM 2 4 0.000000 0.419236 0.500000
EDGE 2 0.000000 0.419236 1.500000
EDGE 2 0.057832 0.384874 1.000000
EDGE 2 0.000000 0.419236 -0.500000
EDGE 2 -0.057832 0.384874 -0.000000

#MMJT_TO_anneal_parms 15 24.701037577 69.211095534 2.680461176 0.057831712 0.384873645 0.000000009 0.419235600 0.091904064 0.379157749 0.507769489 0.373773284 0.050089649 0.406440869 0.732753868 0.432810120 0.707159253
# Graph Descriptor
# 51
# 2
# 0 4 
# 4
# 0 1 0
# 0 9 0
# 0 2 1
# 1 1 1

Viewer

51L_2_1755

CIF file

CGD file